! Pwscf input file created with ciftopw.py ! Compound: Fe2PO5 &control calculation = 'bands' prefix = 'Fe2PO5' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 10.1028994444163587 celldm(2) = 1.0000000000000000 celldm(3) = 1.3563216348758191 celldm(4) = 0.3644987663456725 celldm(5) = 0.3644987663456725 celldm(6) = 0.0000537622896969 nat = 16 ntyp = 3 ecutwfc = 47.00000000 ecutrho = 324.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES O 15.9994 O.rel-pbe-n-rrkjus_psl.1.0.0.UPF Fe 55.8450 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF P 30.9738 P.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 319 0.00000000 0.00000000 0.00000000 1.0 0.01136425 0.01136425 0.00561823 1.0 0.02272849 0.02272849 0.01123646 1.0 0.03409274 0.03409274 0.01685469 1.0 0.04545699 0.04545699 0.02247292 1.0 0.05682124 0.05682124 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